Interplay between magnetism and chemisorption:: a theoretical study of CO and NO adsorption on a Pd3Mn alloy surface

被引：36

作者：

Delbecq, F

Sautet, P

机构：

[1] Inst Rech Catalyse, CNRS, F-69626 Villeurbanne, France

[2] Ecole Normale Super Lyon, Chim Theor Lab, F-69364 Lyon 07, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00082-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The chemisorption of CO or NO is compared on the Pd3Mn surface which presents both non-magnetic (Pd) and magnetic (Mn) atoms. Density functional theory calculations show that CO prefers to adsorb atop a low-spin Pd atom and NO atop a high-spin Mn atom. This contrasts with the bare Pd(100) surface where both adsorbates prefer the higher coordination bridge or hollow sites. The magnetic moment of NO, only partly decreased, shows an antiferromagnetic coupling with the Mn magnetic moment. A strong stabilizing interaction is shown between the partially occupied 2 pi NO spin-orbitals and the mainly empty d(xz) or d(yz) Mn spin-orbital. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：91 / 97

页数：7

共 23 条

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[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

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